2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid

C12H22N2O3 — CID 79804222

IUPAC2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NCC1CCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-12(4-2,10(15)16)14-11(17)13-8-9-6-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyNCZYXGQXLAKEHW-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.73
Rot. Bonds6

About 2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid

2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid (PubChem CID 79804222) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid
PubChem CID79804222
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NCC1CCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-12(4-2,10(15)16)14-11(17)13-8-9-6-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyNCZYXGQXLAKEHW-UHFFFAOYSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
CID 79815179
2-[(2-cyclohexylacetyl)amino]-2-ethylbutanoic acid
CID 79806291
2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-2-ethylbutanoic acid
CID 79803996
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-ethylbutanoic acid
CID 79804588
1-(cyclobutylmethyl)-3-(cyclohexylmethyl)urea
CID 155200065
2-(dicyclopropylmethylcarbamoylamino)-2-ethylbutanoic acid
CID 79804151
2-(1-cyclopropylethylcarbamoylamino)-2-ethylbutanoic acid
CID 79804143
2-ethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoic acid
CID 115576468
2-ethyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid
CID 79804310
2-methyl-2-[(4-methylcyclohexyl)methylcarbamoylamino]pentanoic acid
CID 63244361
2-methyl-2-(oxan-4-ylmethylcarbamoylamino)propanoic acid
CID 62385844
2-[[cycloheptyl(methyl)carbamoyl]amino]-2-ethylbutanoic acid
CID 79803979

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid (CID 79804222) is 2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid is CCC(CC)(NC(=O)NCC1CCC1)C(=O)O.
What is the InChIKey of 2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid?
The InChIKey is NCZYXGQXLAKEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-12(4-2,10(15)16)14-11(17)13-8-9-6-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid?
2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylcarbamoylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 79804222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).